6-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 372297
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)11-23-5-4-6-24-16(12-23)8-15(22-24)9-21-19(26)17-10-20-14(3)7-18(17)25/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: GDKJDIYPODSJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.11852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6306243
• LogD (pH = 7.4): 0.11343912
• Log P: 0.70774186
• 摩尔折射率: 114.2833 cm^3
• 极化性: 38.525734 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.85
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5